CID 176787585

C53H36FIrN3O-2 — CID 176787585

IUPAC—
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cc(F)cc2)c1.Cn1c(-c2[c-]cc3c(c2)oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C28H17N2O.C25H19FN.Ir/c1-30-25-9-5-4-8-24(25)29-28(30)19-12-13-21-23-14-18-11-10-17-6-2-3-7-20(17)22(18)16-27(23)31-26(21)15-19;1-17-14-22(19-6-4-3-5-7-19)15-18(2)25(17)21-12-13-27-24(16-21)20-8-10-23(26)11-9-20;/h2-11,13-16H,1H3;3-8,10-16H,1-2H3;/q2*-1;
InChIKeyPWZSHRBOHMUOMS-UHFFFAOYSA-N
MW942.11 g/mol
LogP13.88
Rot. Bonds4

About CID 176787585

CID 176787585 (PubChem CID 176787585) has the molecular formula C53H36FIrN3O-2 and a molecular weight of 942.11 g/mol.

Molecular Properties

Compound NameCID 176787585
PubChem CID176787585
Molecular FormulaC53H36FIrN3O-2
Molecular Weight942.11 g/mol
Exact Mass942.25
IUPAC Name—
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cc(F)cc2)c1.Cn1c(-c2[c-]cc3c(c2)oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C28H17N2O.C25H19FN.Ir/c1-30-25-9-5-4-8-24(25)29-28(30)19-12-13-21-23-14-18-11-10-17-6-2-3-7-20(17)22(18)16-27(23)31-26(21)15-19;1-17-14-22(19-6-4-3-5-7-19)15-18(2)25(17)21-12-13-27-24(16-21)20-8-10-23(26)11-9-20;/h2-11,13-16H,1H3;3-8,10-16H,1-2H3;/q2*-1;
InChIKeyPWZSHRBOHMUOMS-UHFFFAOYSA-N
XLogP13.88
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.11
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-2H-dibenzofuran-2-id-3-yl]isoquinoline;4-(2,6-dimethyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 176787626
CID 171461706
CID 171461706
CID 171461750
CID 171461750
CID 171461742
CID 171461742
CID 171461647
CID 171461647
CID 177303184
CID 177303184
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-1,3-benzothiazole;iridium
CID 172541879
CID 156657879
CID 156657879
CID 171461717
CID 171461717
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537668
2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
CID 158045917
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706

Frequently Asked Questions

What is the IUPAC name of CID 176787585?
The IUPAC name of CID 176787585 (CID 176787585) is not available.
What is the SMILES notation for CID 176787585?
The canonical SMILES for CID 176787585 is Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cc(F)cc2)c1.Cn1c(-c2[c-]cc3c(c2)oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir].
What is the InChIKey of CID 176787585?
The InChIKey is PWZSHRBOHMUOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N2O.C25H19FN.Ir/c1-30-25-9-5-4-8-24(25)29-28(30)19-12-13-21-23-14-18-11-10-17-6-2-3-7-20(17)22(18)16-27(23)31-26(21)15-19;1-17-14-22(19-6-4-3-5-7-19)15-18(2)25(17)21-12-13-27-24(16-21)20-8-10-23(26)11-9-20;/h2-11,13-16H,1H3;3-8,10-16H,1-2H3;/q2*-1;.
What are the key properties of CID 176787585?
CID 176787585 has a molecular weight of 942.11 g/mol, XLogP of 13.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176787585 is sourced from PubChem (CID 176787585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).